Publication in Journal of Chemical Theory and Computation
Our new manuscript titled as “FFCASP: A Massively Parallel Crystal Structure Prediction Algorithm” has been accepted for publication in Journal of Chemical Theory and Computation.
FFCASP stands for “Fast and Flexible CrystAl Structure Predictor” and it was developed to predict the structure of covalent and molecular crystals. Following crystal structure predictions carried out with FFCASP, a combination of data mining and machine learning approach was introduced to determine the unique structures and their distribution into different clusters, which ultimately gives an opportunity to retrieve the common features and relations between the resulting structures.